Receptor
PDB id Resolution Class Description Source Keywords
2H5A 1.72 Å EC: 5.4.2.8 COMPLEX OF THE ENZYME PMM/PGM WITH XYLOSE 1-PHOSPHATE PSEUDOMONAS AERUGINOSA ENZYME-LIGAND COMPLEX INHIBITOR ISOMERASE
Ref.: COMPLEXES OF THE ENZYME PHOSPHOMANNOMUTASE/PHOSPHOGLUCOMUTASE WITH A SLOW S AND AN INHIBITOR. ACTA CRYSTALLOGR.,SECT.F V. 62 722 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
X1P X:600;
 Valid;
 none;
 submit data
230.11 C5 H11 O8 P C1[C@...
ZN X:700;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2FKF 2 Å EC: 5.4.2.8 PHOSPHOMANNOMUTASE/PHOSPHOGLUCOMUTASE FROM PSEUDOMONAS AERUG ALPHA-D-GLUCOSE 1,6-BISPHOSPHATE BOUND PSEUDOMONAS AERUGINOSA ALPHA/BETA PROTEIN PHOSPHOSERINE ENZYME-METAL COMPLEX ENZLIGAND COMPLEX ISOMERASE
Ref.: THE REACTION OF PHOSPHOHEXOMUTASE FROM PSEUDOMONAS AERUGINOSA: STRUCTURAL INSIGHTS INTO A SIMPLE PROCE ENZYME. J.BIOL.CHEM. V. 281 15564 2006
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2H5A - X1P C5 H11 O8 P C1[C@H]([C....
2 2FKM - G16 C6 H13 O12 P2 C([C@@H]1[....
3 2H4L - R1P C5 H11 O8 P C([C@@H]1[....
4 1P5D - G1P C6 H13 O9 P C([C@@H]1[....
5 1P5G - G6P C6 H13 O9 P C([C@@H]1[....
6 1PCM - M6P C6 H13 O9 P C([C@@H]1[....
7 4MRQ - TLA C4 H6 O6 [C@@H]([C@....
8 3BKQ - G1P C6 H13 O9 P C([C@@H]1[....
9 1K2Y - TLA C4 H6 O6 [C@@H]([C@....
10 1PCJ - M1P C6 H13 O9 P C([C@@H]1[....
11 2FKF Kd = 1.2 mM G16 C6 H13 O12 P2 C([C@@H]1[....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2H5A - X1P C5 H11 O8 P C1[C@H]([C....
2 2FKM - G16 C6 H13 O12 P2 C([C@@H]1[....
3 2H4L - R1P C5 H11 O8 P C([C@@H]1[....
4 1P5D - G1P C6 H13 O9 P C([C@@H]1[....
5 1P5G - G6P C6 H13 O9 P C([C@@H]1[....
6 1PCM - M6P C6 H13 O9 P C([C@@H]1[....
7 4MRQ - TLA C4 H6 O6 [C@@H]([C@....
8 3BKQ - G1P C6 H13 O9 P C([C@@H]1[....
9 1K2Y - TLA C4 H6 O6 [C@@H]([C@....
10 1PCJ - M1P C6 H13 O9 P C([C@@H]1[....
11 2FKF Kd = 1.2 mM G16 C6 H13 O12 P2 C([C@@H]1[....
50% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2H5A - X1P C5 H11 O8 P C1[C@H]([C....
2 2FKM - G16 C6 H13 O12 P2 C([C@@H]1[....
3 2H4L - R1P C5 H11 O8 P C([C@@H]1[....
4 1P5D - G1P C6 H13 O9 P C([C@@H]1[....
5 1P5G - G6P C6 H13 O9 P C([C@@H]1[....
6 1PCM - M6P C6 H13 O9 P C([C@@H]1[....
7 4MRQ - TLA C4 H6 O6 [C@@H]([C@....
8 3BKQ - G1P C6 H13 O9 P C([C@@H]1[....
9 1K2Y - TLA C4 H6 O6 [C@@H]([C@....
10 1PCJ - M1P C6 H13 O9 P C([C@@H]1[....
11 2FKF Kd = 1.2 mM G16 C6 H13 O12 P2 C([C@@H]1[....
12 6NQG - GPM C7 H15 O8 P C([C@@H]1[....
13 6NNU - G16 C6 H13 O12 P2 C([C@@H]1[....
14 6NOL - M1P C6 H13 O9 P C([C@@H]1[....
15 6NNN - G1P C6 H13 O9 P C([C@@H]1[....
16 6NOQ - M1P C6 H13 O9 P C([C@@H]1[....
17 6N1E - QIF C7 H15 O9 P C[C@]1([C@....
18 6NNO - G1P C6 H13 O9 P C([C@@H]1[....
19 6NP8 - M6P C6 H13 O9 P C([C@@H]1[....
20 6NNS - G6P C6 H13 O9 P C([C@@H]1[....
21 6NNP - G6P C6 H13 O9 P C([C@@H]1[....
22 6MLH Ki = 213 uM GPM C7 H15 O8 P C([C@@H]1[....
23 6MLW Ki = 184 uM JVA C7 H14 F O7 P C([C@@H]1[....
24 6NNT - G16 C6 H13 O12 P2 C([C@@H]1[....
25 6MNV Ki = 428 uM JVS C7 H14 F O9 P C([C@@H]1[....
26 5BMP - G1P C6 H13 O9 P C([C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: X1P; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 X1P 1 1
2 ARW 0.461538 0.651163
3 LAO 0.431818 0.974359
Similar Ligands (3D)
Ligand no: 1; Ligand: X1P; Similar ligands found: 182
No: Ligand Similarity coefficient
1 DER 0.9420
2 G1P 0.9192
3 TLM 0.9189
4 NAG 0.9176
5 JV4 0.9135
6 HSX 0.9123
7 I4D 0.9118
8 LIP 0.9107
9 F6R 0.9097
10 GFP 0.9076
11 QMP 0.9073
12 GPM 0.9063
13 PLR 0.9041
14 GP1 0.9020
15 M1P 0.9019
16 ASC 0.9006
17 ABF 0.8976
18 57O 0.8972
19 DHY 0.8968
20 9KH 0.8967
21 G6P 0.8959
22 BG6 0.8958
23 IPD 0.8955
24 505 0.8950
25 GLP 0.8943
26 GRF 0.8941
27 HMS 0.8933
28 GL1 0.8932
29 APS 0.8930
30 3RI 0.8928
31 PLP 0.8915
32 PXP 0.8915
33 PMP 0.8913
34 RP5 0.8912
35 F06 0.8911
36 R1P 0.8907
37 IOP 0.8905
38 OHP 0.8903
39 3C4 0.8900
40 TL6 0.8895
41 9BF 0.8894
42 XYH 0.8885
43 15L 0.8883
44 S7G 0.8881
45 5WZ 0.8881
46 BM3 0.8864
47 SBK 0.8860
48 M6P 0.8859
49 BGC 0.8859
50 CLU 0.8858
51 M3Q 0.8850
52 IOS 0.8849
53 F34 0.8846
54 MP5 0.8845
55 NGO 0.8843
56 JTH 0.8837
57 BDP 0.8837
58 XXG 0.8833
59 KG1 0.8830
60 YOF 0.8827
61 RAT 0.8827
62 8U3 0.8824
63 2BX 0.8816
64 7QS 0.8816
65 GCU 0.8815
66 F52 0.8814
67 ICT 0.8813
68 JVA 0.8805
69 TRP 0.8803
70 CFA 0.8801
71 IAC 0.8800
72 NGT 0.8796
73 1X4 0.8789
74 2CL 0.8788
75 3LJ 0.8787
76 ISD 0.8786
77 289 0.8785
78 HCI 0.8784
79 F1P 0.8782
80 NGW 0.8779
81 NVU 0.8777
82 DXP 0.8776
83 OMD 0.8776
84 6DP 0.8775
85 GLC 0.8774
86 GWM 0.8774
87 ZON 0.8774
88 E4P 0.8773
89 NOK 0.8773
90 AHC 0.8768
91 B85 0.8766
92 GZL 0.8766
93 GAL 0.8765
94 KTA 0.8760
95 BGP 0.8748
96 CIT 0.8747
97 ICB 0.8746
98 4HP 0.8746
99 S24 0.8742
100 ASO 0.8736
101 CIP 0.8734
102 DTR 0.8734
103 7Q1 0.8732
104 3PG 0.8731
105 PMF 0.8728
106 SEP 0.8725
107 NOJ 0.8723
108 TNX 0.8723
109 HQ9 0.8723
110 PHE 0.8721
111 TAG 0.8719
112 PPT 0.8718
113 PA5 0.8710
114 XQI 0.8708
115 7MK 0.8708
116 ISA 0.8705
117 RLG 0.8702
118 LYL 0.8700
119 NGA 0.8696
120 CTE 0.8694
121 BEU 0.8694
122 GLO 0.8693
123 ENO 0.8691
124 IFG 0.8690
125 4NG 0.8687
126 CCV 0.8686
127 MAN 0.8684
128 NDG 0.8683
129 HPP 0.8681
130 GDL 0.8680
131 DEW 0.8680
132 HF2 0.8677
133 GLA 0.8675
134 AMQ 0.8673
135 94B 0.8673
136 790 0.8671
137 SYC 0.8667
138 LNR 0.8667
139 PA1 0.8664
140 3HP 0.8663
141 0QW 0.8662
142 3AL 0.8661
143 J0Z 0.8659
144 GLF 0.8657
145 8VR 0.8656
146 DMJ 0.8655
147 LTM 0.8650
148 6FZ 0.8647
149 BCU 0.8646
150 SDD 0.8645
151 GCO 0.8644
152 61M 0.8643
153 LDP 0.8633
154 L21 0.8633
155 EPR 0.8632
156 2AL 0.8631
157 PRZ 0.8630
158 TYR 0.8629
159 IYR 0.8626
160 NCV 0.8626
161 S7A 0.8625
162 0JD 0.8617
163 GIV 0.8610
164 TZM 0.8607
165 FK8 0.8600
166 GNL 0.8596
167 AHR 0.8596
168 327 0.8595
169 JF1 0.8595
170 263 0.8589
171 HHT 0.8589
172 TLE 0.8583
173 DTE 0.8580
174 TSR 0.8576
175 MPP 0.8570
176 I2E 0.8570
177 DJN 0.8564
178 EMZ 0.8564
179 RES 0.8560
180 DPN 0.8556
181 FLC 0.8553
182 67Y 0.8547
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2FKF; Ligand: G16; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2fkf.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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